ChemSpider 2D Image | 3-Hydroxy-7-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid | C11H10O6

3-Hydroxy-7-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid

  • Molecular FormulaC11H10O6
  • Average mass238.193 Da
  • Monoisotopic mass238.047745 Da
  • ChemSpider ID155506

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Hydroxy-7-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-carbonsäure [German] [ACD/IUPAC Name]
3-Hydroxy-7-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid [ACD/IUPAC Name]
4-Isobenzofurancarboxylic acid, 1,3-dihydro-3-hydroxy-7-methoxy-6-methyl-1-oxo- [ACD/Index Name]
Acide 3-hydroxy-7-méthoxy-6-méthyl-1-oxo-1,3-dihydro-2-benzofurane-4-carboxylique [French] [ACD/IUPAC Name]
142309-47-5 [RN]
3-Hydroxy-7-methoxy-6-methyl-1-oxo-1,3-dihydroisobenzofuran-4-carboxylic acid
4-ISOBENZOFURANCARBOXYLICACID, 1,3-DIHYDRO-3-HYDROXY-7-METHOXY-6-METHYL-1-OXO- (9CI)
Convolvulanic acid A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 516.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 208.6±23.6 °C
Index of Refraction: 1.632
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 69.7±3.0 dyne/cm
Molar Volume: 155.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.055e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0319e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.550E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -13.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3305
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9279  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8788  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1209
   Biowin6 (MITI Non-Linear Model):   0.9728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0706
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 14.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1878 E-12 cm3/molecule-sec
      Half-Life =     1.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.479E+012  hours   (6.162E+010 days)
    Half-Life from Model Lake : 1.613E+013  hours   (6.722E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11e-006       27.9         1000       
   Water     37.3            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 591 hr




                    

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